PC-Compounds ::= {
{
id {
id cid 71002206
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
element {
i,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
23,
18,
23,
42,
25,
49,
27,
50,
29,
51,
29,
11,
13,
18,
14,
21,
24,
30,
31,
12,
32,
33,
14,
15,
14,
17,
16,
34,
21,
22,
19,
35,
20,
20,
23,
25,
26,
24,
27,
29,
36,
37,
38,
39,
28,
40,
28,
41,
43,
44,
45,
46,
47,
48
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 1,
top 19,
bottom 3,
below 29,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 29005, 10, -4 },
{ 43957, 10, -4 },
{ 43908, 10, -4 },
{ 27118, 10, -4 },
{ 116545, 10, -4 },
{ 32906, 10, -4 },
{ 2, 10, 0 },
{ 57021, 10, -4 },
{ 76717, 10, -4 },
{ 112479, 10, -4 },
{ 65058, 10, -4 },
{ 73115, 10, -4 },
{ 60084, 10, -4 },
{ 70025, 10, -4 },
{ 82897, 10, -4 },
{ 89588, 10, -4 },
{ 53269, 10, -4 },
{ 46929, 10, -4 },
{ 43126, 10, -4 },
{ 39934, 10, -4 },
{ 86498, 10, -4 },
{ 99742, 10, -4 },
{ 36457, 10, -4 },
{ 102722, 10, -4 },
{ 30163, 10, -4 },
{ 93348, 10, -4 },
{ 106772, 10, -4 },
{ 103553, 10, -4 },
{ 29788, 10, -4 },
{ 115459, 10, -4 },
{ 119256, 10, -4 },
{ 69197, 10, -4 },
{ 60903, 10, -4 },
{ 84813, 10, -4 },
{ 55248, 10, -4 },
{ 102434, 10, -4 },
{ 96573, 10, -4 },
{ 24019, 10, -4 },
{ 29917, 10, -4 },
{ 91364, 10, -4 },
{ 107684, 10, -4 },
{ 42637, 10, -4 },
{ 121377, 10, -4 },
{ 117307, 10, -4 },
{ 109541, 10, -4 },
{ 114697, 10, -4 },
{ 123457, 10, -4 },
{ 123815, 10, -4 },
{ 21059, 10, -4 },
{ 120711, 10, -4 },
{ 28771, 10, -4 }
},
y {
{ -2995, 10, -4 },
{ 24821, 10, -4 },
{ -16333, 10, -4 },
{ 19288, 10, -4 },
{ 4383, 10, -4 },
{ -26617, 10, -4 },
{ -15066, 10, -4 },
{ 12956, 10, -4 },
{ -3959, 10, -4 },
{ 21691, 10, -4 },
{ 18806, 10, -4 },
{ 12983, 10, -4 },
{ 3499, 10, -4 },
{ 3473, 10, -4 },
{ 15062, 10, -4 },
{ 7631, 10, -4 },
{ -4296, 10, -4 },
{ 15273, 10, -4 },
{ -2213, 10, -4 },
{ 7638, 10, -4 },
{ -188, 10, -3 },
{ 9954, 10, -4 },
{ -9664, 10, -4 },
{ 19499, 10, -4 },
{ 9763, 10, -4 },
{ -9727, 10, -4 },
{ 2267, 10, -4 },
{ -764, 10, -3 },
{ -17116, 10, -4 },
{ 31237, 10, -4 },
{ 14338, 10, -4 },
{ 23421, 10, -4 },
{ 23407, 10, -4 },
{ 20959, 10, -4 },
{ -10172, 10, -4 },
{ 25692, 10, -4 },
{ 20291, 10, -4 },
{ 8929, 10, -4 },
{ 3568, 10, -4 },
{ -15601, 10, -4 },
{ -12263, 10, -4 },
{ -22402, 10, -4 },
{ 29389, 10, -4 },
{ 37155, 10, -4 },
{ 33084, 10, -4 },
{ 10136, 10, -4 },
{ 9778, 10, -4 },
{ 18539, 10, -4 },
{ 20606, 10, -4 },
{ -208, 10, -4 },
{ -31237, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
12,
12,
13,
15,
16,
16,
17,
18,
19,
21,
22,
23,
26,
27
},
aid2 {
13,
18,
14,
21,
14,
15,
17,
16,
21,
22,
19,
20,
20,
26,
27,
3,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 845, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B38000002000000000000000000000001600000003C40
80000000000058B1F000001E00200800000C0CE39E0632CEF3081200A80325F25C028280202122
200898217E6CD80976F6C2D19394700866E611C9D907B0C0F00E80400140001A00000080028000
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymeth
yl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymeth
yl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydr
oxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoac
etic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymeth
yl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-8-(hydroxymethyl)-2-oxid
anyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-iodanyl-2-oxidanyl-
ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-9-keto-8-methy
lol-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20IN3O6/c1-24(2)8-12-11-5-10-7-25-16(18(10)23
-15(11)3-4-17(12)27)6-14(13(9-26)19(25)28)21(22,31)20(29)30/h3-6,26-27,31H,7-9
H2,1-2H3,(H,29,30)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BEMWWVKTWBOANZ-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.03968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20IN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)C(C(=O)O)(O)I)C
3=N2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)[C@@](C(=O)O)(O
)I)C3=N2)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.03968"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}